FMO DATABASE

FMODB ID: G54V1

Calculation Name: 1WDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UQB8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2296050.716054
FMO2-HF: Nuclear repulsion	2202623.377811
FMO2-HF: Total energy	-93427.338243
FMO2-MP2: Total energy	-93697.788307

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.154	0.665	0.069	-1.262	-1.625	0.006

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	SER	0	0.006	-0.018	3.751	-0.821	0.710	-0.002	-0.785	-0.745	0.003
4	A	5	ARG	1	0.990	0.942	4.558	1.014	1.103	-0.001	-0.011	-0.076	0.000
5	A	6	SER	0	-0.024	-0.049	6.674	0.241	0.241	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.812	-0.872	3.537	4.558	5.288	0.072	-0.363	-0.438	0.003
7	A	8	GLU	-1	-0.975	-0.987	4.057	-1.783	-1.314	0.000	-0.103	-0.366	0.000
8	A	9	MET	0	0.022	0.032	5.710	-0.446	-0.446	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.029	0.053	8.881	-0.384	-0.384	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.858	0.901	5.995	-3.861	-3.861	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.013	0.023	9.012	-0.308	-0.308	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.004	-0.005	11.288	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.863	-0.928	10.949	1.285	1.285	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.042	-0.036	10.715	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.015	0.039	14.036	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.022	-0.006	16.825	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.810	0.901	16.524	-0.478	-0.478	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.036	0.008	17.079	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.025	-0.016	19.605	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.054	-0.020	20.643	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.835	-0.911	20.019	0.330	0.330	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.003	0.004	20.181	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.024	0.015	23.862	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.018	-0.021	25.764	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.033	-0.013	26.426	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.004	-0.013	27.265	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.016	-0.002	29.864	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.874	0.922	31.803	-0.143	-0.143	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.013	0.012	33.129	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.011	-0.001	33.990	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.017	0.007	35.113	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.001	0.006	37.634	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.001	-0.003	38.267	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.024	0.014	39.815	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.884	0.903	41.571	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.012	0.002	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.003	-0.002	44.378	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.837	-0.920	45.752	0.050	0.050	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.819	0.888	46.800	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.004	0.012	49.233	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.012	0.005	48.477	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.009	0.004	51.867	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.004	0.005	53.725	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.029	-0.015	54.359	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.007	-0.033	56.088	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.049	-0.015	57.943	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.016	0.001	59.741	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.015	-0.006	60.202	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.816	0.910	59.913	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.096	0.052	64.659	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.035	-0.022	64.627	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.007	-0.006	66.327	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.865	-0.935	67.952	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.042	-0.018	70.099	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.011	-0.009	67.975	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.015	0.010	71.593	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.831	0.915	73.954	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.016	-0.018	74.720	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.031	0.016	75.896	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.909	-0.948	77.263	0.012	0.012	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.002	-0.001	79.237	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.011	0.019	79.794	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.003	0.009	81.478	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.913	-0.960	83.091	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.081	-0.043	84.813	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.019	-0.041	86.721	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.012	0.004	88.039	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.031	-0.015	82.908	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.935	0.990	82.532	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.836	-0.916	81.444	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.009	-0.018	78.159	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.028	0.019	77.331	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.898	-0.949	76.837	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.049	-0.019	73.575	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.005	0.001	72.911	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.040	0.014	72.143	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.018	-0.006	71.311	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.031	-0.005	68.442	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.033	0.023	67.354	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.789	-0.868	67.250	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.017	-0.003	63.780	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.033	-0.019	62.126	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.838	0.895	62.363	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.076	-0.050	62.336	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.010	0.001	57.915	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.045	0.014	57.913	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.004	-0.014	57.815	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.037	-0.018	55.940	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.014	0.014	52.137	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.797	-0.860	53.128	0.030	0.030	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.838	-0.893	53.185	0.033	0.033	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.022	0.014	48.266	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.034	0.022	48.638	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.834	0.899	48.635	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.053	-0.037	46.827	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.007	-0.004	41.866	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.070	0.042	43.791	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.057	-0.039	44.465	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.870	-0.931	42.962	0.047	0.047	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.018	-0.011	37.706	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.036	-0.002	39.564	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.047	0.014	39.882	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.021	-0.012	38.787	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.018	-0.016	34.155	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.804	-0.893	35.535	0.082	0.082	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.021	0.010	36.584	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.834	0.935	33.364	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.011	0.007	31.159	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.958	-0.961	32.337	0.123	0.123	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.015	-0.006	33.119	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.758	-0.822	28.133	0.202	0.202	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.055	0.009	26.431	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.936	0.978	26.290	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.016	0.007	27.490	0.014	0.014	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.023	0.018	23.108	0.021	0.021	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.022	0.009	22.667	0.047	0.047	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.053	-0.025	22.991	0.032	0.032	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.006	0.000	23.147	0.020	0.020	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.034	0.027	16.185	0.029	0.029	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.986	0.991	19.055	-0.318	-0.318	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.850	0.908	20.802	-0.293	-0.293	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.031	-0.001	12.903	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.018	-0.051	14.278	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.051	-0.036	16.677	0.063	0.063	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.809	-0.837	19.434	0.359	0.359	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.025	0.004	11.607	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.918	0.988	14.981	-0.661	-0.661	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.033	-0.026	15.957	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.828	0.888	17.153	-0.411	-0.411	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.046	0.028	14.438	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.888	-0.948	15.156	0.649	0.649	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.053	-0.030	17.646	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.016	0.021	14.231	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.819	-0.917	13.313	0.771	0.771	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.854	0.929	16.761	-0.323	-0.323	0.000	0.000	0.000	0.000
136	A	137	CYM	-1	-0.796	-0.824	20.401	0.226	0.226	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.029	-0.016	13.813	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.024	-0.011	18.888	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.887	-0.940	20.203	0.185	0.185	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.049	0.038	21.520	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.952	0.977	17.724	-0.204	-0.204	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.820	0.902	22.706	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	0.006	25.497	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.948	0.959	21.933	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.899	0.959	25.251	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.899	0.941	27.880	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.002	0.016	29.822	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.007	-0.005	31.839	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.040	0.016	33.516	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.011	-0.003	34.482	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.914	0.947	37.709	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.018	0.028	32.669	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.031	0.018	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	GLN	0	0.020	-0.004	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.958	0.981	36.182	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.058	-0.047	28.961	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.041	0.007	32.259	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.794	-0.897	31.690	0.051	0.051	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.836	0.927	29.128	-0.131	-0.131	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.796	-0.880	26.758	0.065	0.065	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.015	0.007	26.937	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	GLN	0	0.059	0.041	27.598	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.019	-0.040	24.370	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.004	-0.002	23.002	0.018	0.018	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.879	-0.927	22.927	0.122	0.122	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.008	0.009	23.861	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.056	-0.038	17.973	0.031	0.031	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.005	-0.004	19.209	0.021	0.021	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.039	-0.021	20.016	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.794	0.824	19.264	-0.288	-0.288	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.045	-0.026	13.983	0.046	0.046	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.044	0.027	15.979	0.036	0.036	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.860	-0.916	17.971	0.308	0.308	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.045	-0.007	12.626	0.021	0.021	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.800	-0.867	11.293	0.351	0.351	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.055	-0.037	13.942	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.069	-0.051	16.708	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.008	0.000	10.785	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.009	-0.006	14.183	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.824	-0.897	14.950	0.181	0.181	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.042	0.027	17.199	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.008	0.001	13.475	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.846	0.906	15.718	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.022	-0.013	18.782	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.008	0.006	17.297	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.030	0.013	16.409	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.059	-0.036	19.846	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.850	-0.889	22.194	0.188	0.188	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.901	-0.950	19.445	0.163	0.163	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.966	0.982	23.055	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.860	0.900	25.072	-0.185	-0.185	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.737	0.815	25.944	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.021	0.002	23.277	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.107	-0.055	28.411	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.060	0.024	30.786	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.001	0.006	31.015	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.009	0.004	31.850	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.846	-0.916	33.857	0.064	0.064	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.863	0.917	36.833	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	201	GLN	0	0.018	0.017	37.006	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.050	-0.034	37.487	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.019	0.000	40.360	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.030	0.023	42.279	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.002	0.004	42.248	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.961	0.981	44.191	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.027	-0.022	46.329	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.023	0.004	46.915	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.007	0.006	47.875	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.006	-0.002	49.706	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.013	0.010	51.505	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.013	-0.017	49.590	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.029	-0.012	53.670	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.831	0.904	55.376	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.043	0.014	57.173	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.943	0.964	55.924	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.855	-0.906	58.988	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.005	-0.003	61.445	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.012	0.010	60.325	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.029	-0.017	62.562	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.029	-0.014	64.475	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.868	0.931	67.134	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.042	0.033	65.130	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.007	-0.012	67.738	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.032	0.019	70.806	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.022	-0.003	66.636	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.007	0.003	69.815	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.009	-0.012	73.200	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.010	0.015	76.056	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.074	-0.040	73.688	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.957	-0.971	76.913	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.104	-0.039	78.747	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)